(2S,3aS,7aS)-1-(2-chloro-6-cyanopyrimidin-4-yl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C17H22ClN5O2 — CID 177054785

IUPAC(2S,3aS,7aS)-1-(2-chloro-6-cyanopyrimidin-4-yl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1cc(C#N)nc(Cl)n1
InChIInChI=1S/C17H22ClN5O2/c1-25-7-6-20-16(24)14-8-11-4-2-3-5-13(11)23(14)15-9-12(10-19)21-17(18)22-15/h9,11,13-14H,2-8H2,1H3,(H,20,24)/t11-,13-,14-/m0/s1
InChIKeyNPDGHDPJQTYMGT-UBHSHLNASA-N
MW363.85 g/mol
LogP1.90
Rot. Bonds5

About (2S,3aS,7aS)-1-(2-chloro-6-cyanopyrimidin-4-yl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aS,7aS)-1-(2-chloro-6-cyanopyrimidin-4-yl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 177054785) has the molecular formula C17H22ClN5O2 and a molecular weight of 363.85 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-(2-chloro-6-cyanopyrimidin-4-yl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-(2-chloro-6-cyanopyrimidin-4-yl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID177054785
Molecular FormulaC17H22ClN5O2
Molecular Weight363.85 g/mol
Exact Mass363.15
IUPAC Name(2S,3aS,7aS)-1-(2-chloro-6-cyanopyrimidin-4-yl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1cc(C#N)nc(Cl)n1
InChIInChI=1S/C17H22ClN5O2/c1-25-7-6-20-16(24)14-8-11-4-2-3-5-13(11)23(14)15-9-12(10-19)21-17(18)22-15/h9,11,13-14H,2-8H2,1H3,(H,20,24)/t11-,13-,14-/m0/s1
InChIKeyNPDGHDPJQTYMGT-UBHSHLNASA-N
XLogP1.90
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3aS,7aS)-1-(2-chloro-6-cyanopyrimidin-4-yl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide with MolForge

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Related Compounds

(2S,3aS,7aS)-1-(2-cyano-6-methyl-4-pyridinyl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177055396
(2S,3aS,7aS)-1-(4-cyano-6-methyl-2-pyridinyl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177055329
(2S,3aS,7aS)-1-(4-cyano-6-methyl-1,3,5-triazin-2-yl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177054948
3-[4-[[6-[(2S,3aS,7aS)-2-(2-methoxyethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-methylpyrimidin-4-yl]methylcarbamoyl]phenyl]prop-2-ynoic acid
CID 177054906
(2S,3aS,7aS)-1-[6-[[[4-(4-aminophenyl)benzoyl]amino]methyl]-4-methyl-2-pyridinyl]-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177055456
(2S,3aS,7aS)-1-[4-[[[4-(4-aminophenyl)benzoyl]amino]methyl]-6-methyl-2-pyridinyl]-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177054897
(2S,3aS,7aS)-N-(2-methoxyethyl)-1-[2-methyl-6-[[[4-(1-methylpyrazol-4-yl)benzoyl]amino]methyl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177055582
1-(4-cyano-6-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 114765255
tert-butyl N-[4-[4-[[2-[(2S,3aS,7aS)-2-(2-methoxyethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methylpyrimidin-4-yl]methylcarbamoyl]phenyl]phenyl]carbamate
CID 177055251
methyl (2S,3aS,7aS)-1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 177055339
(2S,3aS,7aS)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 97352414
1-[2-(2-methoxyethylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 79281686

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-(2-chloro-6-cyanopyrimidin-4-yl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aS,7aS)-1-(2-chloro-6-cyanopyrimidin-4-yl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 177054785) is (2S,3aS,7aS)-1-(2-chloro-6-cyanopyrimidin-4-yl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aS)-1-(2-chloro-6-cyanopyrimidin-4-yl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aS,7aS)-1-(2-chloro-6-cyanopyrimidin-4-yl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is COCCNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1cc(C#N)nc(Cl)n1.
What is the InChIKey of (2S,3aS,7aS)-1-(2-chloro-6-cyanopyrimidin-4-yl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is NPDGHDPJQTYMGT-UBHSHLNASA-N. The full InChI is InChI=1S/C17H22ClN5O2/c1-25-7-6-20-16(24)14-8-11-4-2-3-5-13(11)23(14)15-9-12(10-19)21-17(18)22-15/h9,11,13-14H,2-8H2,1H3,(H,20,24)/t11-,13-,14-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-(2-chloro-6-cyanopyrimidin-4-yl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aS,7aS)-1-(2-chloro-6-cyanopyrimidin-4-yl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 363.85 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-(2-chloro-6-cyanopyrimidin-4-yl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 177054785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).